PubChemLite - Tracylglycerol(20:0/24:1/24:0) (C71H136O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C71H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h26,29,68H,4-25,27-28,30-67H2,1-3H3/b29-26-/t68-/m0/s1

InChIKey

ODFKWKXYAYTHEH-YAMMOTOXSA-N

Compound name

[(2S)-3-icosanoyloxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1086.0410	361.9
[M+Na]+	1108.0229	363.1
[M-H]-	1084.0264	339.3
[M+NH4]+	1103.0675	369.2
[M+K]+	1123.9969	378.3
[M+H-H2O]+	1068.0310	361.1
[M+HCOO]-	1130.0319	352.3
[M+CH3COO]-	1144.0476	350.1
[M+Na-2H]-	1106.0084	334.8
[M]+	1085.0332	366.1
[M]-	1085.0342	366.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1086.0410

361.9

[M+Na]+

1108.0229

363.1

[M-H]-

1084.0264

339.3

[M+NH4]+

1103.0675

369.2

[M+K]+

1123.9969

378.3

[M+H-H2O]+

1068.0310

361.1

[M+HCOO]-

1130.0319

352.3

[M+CH3COO]-

1144.0476

350.1

[M+Na-2H]-

1106.0084

334.8

[M]+

1085.0332

366.1

[M]-

1085.0342

366.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tracylglycerol(20:0/24:1/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe